Frontier orbitals and reaction paths : selected papers of Kenichi Fukui /
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| Author / Creator: | Fukui, Ken'ichi, 1918-1998. |
|---|---|
| Imprint: | Singapore ; River Edge, N.J. : World Scientific, 1997. |
| Description: | 1 online resource (xvii, 543 pages) : illustrations |
| Language: | English |
| Series: | World Scientific series in 20th century chemistry ; vol. 7 World Scientific series in 20th century chemistry ; vol. 7. |
| Subject: | |
| Format: | E-Resource Book |
| URL for this record: | http://pi.lib.uchicago.edu/1001/cat/bib/11173144 |
Table of Contents:
- ""CONTENTS""; ""PREFACE""; ""Acknowledgements""; ""Introductory Remarks to the Frontier Orbital Theory""; ""1. Ways of Presenting Molecular Orbitals""; ""1-1. A Simple Example
- π MO's of Ethylene""; ""1-2. In -Phase and Out-of-Phase Overlap between AO's""; ""1-3. Bonding and Antibonding MO's""; ""1-4. Another Example
- π MO' s of Butadiene""; ""1-5. A Molecule and Fragments""; ""2. Frontier Orbital Interactions""; ""2-1. Orbital Interactions""; ""2-2. Electron Delocalization""; ""2-3. Overlap Repulsion""; ""2-4. Frontier Orbitals""; ""2-5. Single- and Multi-Centered Reactions""
- ""2-6. Numerical Analyses of Interactions""""2-7. Electron Configurations""; ""2-8. Formation and Breaking of Chemical Bonds""; ""Part I The Concept and Formulation""; ""A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons""; ""INTRODUCTION""; ""CALCULATION OF ELECTRON DENSITY""; ""COMPARISON WITH EXPERIMENT""; ""THEORETICAL DISCUSSION""; ""ACKNOWLEDGMENTS""; ""APPENDIX. SYMMETRY GROUP AND MODES OF REDUCTION OF SECULAR EQUATIONS ""; ""Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules""; ""1. INTRODUCTION""
- ""2. FUNDAMENTAL POSTULATES""""3. ELECTROPHILIC SUBSTITUTION""; ""Substitution in Heterocyclic Compounds""; ""Nuclear Substitution in Benzene Derivatives""; ""Substitution in Substituted Condensed Aromatics""; ""4. NUCLEOPHILIC SUBSTITUTION""; ""5. RADICAL SUBSTITUTION""; ""6. ADDITION""; ""Interrelations of Quantum-Mechanical Quantities Concerning Chemical Reactivity of Conjugated Molecules""; ""INTRODUCTION""; ""NOTATION""; ""DEFINITIONS OF REACTIVITY QUANTITIES""; ""Hyperconjugation Energy""; ""ALTERNATANT HYDROCARBON""; ""Integral Formulas of Reactivity Quantities""
- ""Correlation of πrr, Lr, Fr, Sr, and Kr(γ) """"The Relation of the Frontier Electron Density and the Other Reactivity Quantities""; ""The Mathematical Relation between Perturbation and Nonperturbation Treatments""; ""The Relation between Dewar's Localization Energy and Other Quantities ""; ""The Classification of Reactivity Quantities""; ""HETERO-ALTERNANT MOLECULE""; ""DISCUSSION""; ""ACKNOWLEDGMENTS""; ""MO-Theoretical Approach to the Mechanism of Charge Transfer in the Process of Aromatic Substitutions""; ""INTRODUCTION""; ""SECULAR EQUATION AND ITS ROOTS""
- ""ELECTRON DENSITY AT THE PSEUDOATOM AS A FUNCTION OF h AND γ """"ELECTRON DENSITY AT THE PSEUDOATOM WITH VERY SMALL CONJUGATION""; ""I. Electrophilic Reaction""; ""II. Radical Reaction""; ""III. Nucleophilic Reaction""; ""ELECTRON DENSITY AT THE PSEUDOATOM WITH VERY LARGE CONJUGATION""; ""SOME GENERAL PROPERTIES OF qh CONTOUR DIAGRAM IN AN ALTERNANT HYDROCARBON""; ""THE qh CONTOUR DIAGRAM FOR BENZENE AS AN EXAMPLE""; ""THE INTERPRETATION OF THE MECHANISM OF AROMATIC SUBSTITUTION BY (qh�h, γ) DIAGRAM ""; ""FRONTIER ELECTRON DENSITY AND SUPERDELOCALIZABILITY AS REACTIVITY INDEXES""